5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

C42H54N6O5 — CID 162799502

About 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid

5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (PubChem CID 162799502) has the molecular formula C42H54N6O5 and a molecular weight of 722.93 g/mol. Its IUPAC name is 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

Molecular Properties

• Compound Name: 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
• PubChem CID: 162799502
• Molecular Formula: C42H54N6O5
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.42
• IUPAC Name: 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
• SMILES: NC1=NCCC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)N1
• InChI: InChI=1S/C42H54N6O5/c43-33(11-6-27(25-51)3-2-17-49)12-10-28-8-9-30-21-32-20-29-7-5-26(14-18-50)19-31(29)22-34(32)41(28)35(30)23-38(47-39-4-1-15-45-39)36(24-40(52)53)37-13-16-46-42(44)48-37/h1,4-5,7-9,15,18-20,22,24-25,27-28,30,33,35,37-38,41,45,47,49H,2-3,6,10-14,16-17,21,23,43H2,(H,52,53)(H3,44,46,48)
• InChIKey: RRFFLJZTJJDQJP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 195.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The IUPAC name of 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid (CID 162799502) is 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid.

What is the SMILES notation for 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The canonical SMILES for 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is NC1=NCCC(C(=CC(=O)O)C(CC2C3C=CC(CCC(N)CCC(C=O)CCCO)C2c2cc4cc(CC=O)ccc4cc2C3)Nc2ccc[nH]2)N1.

What is the InChIKey of 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

The InChIKey is RRFFLJZTJJDQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O5/c43-33(11-6-27(25-51)3-2-17-49)12-10-28-8-9-30-21-32-20-29-7-5-26(14-18-50)19-31(29)22-34(32)41(28)35(30)23-38(47-39-4-1-15-45-39)36(24-40(52)53)37-13-16-46-42(44)48-37/h1,4-5,7-9,15,18-20,22,24-25,27-28,30,33,35,37-38,41,45,47,49H,2-3,6,10-14,16-17,21,23,43H2,(H,52,53)(H3,44,46,48).

What are the key properties of 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid?

5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid has a molecular weight of 722.93 g/mol, XLogP of 5.00, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-(3-amino-6-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid is sourced from PubChem (CID 162799502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).